Structure Database (LMSD)
Systematic Name
1β,3β,5α,6β-tetrahydroxyandrostan-17-one
Synonyms
LM ID
LMST02020108
Formula
Exact Mass
Calculate m/z
338.209326
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Sarcophyton glaucum
(#70919)
Anthozoa
(#6101)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
ONHQGXIEYFYVDF-MESRZZFMSA-N
InChi (Click to copy)
InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3/t10-,11-,12-,13-,15+,16+,17-,18-,19-/m0/s1
SMILES (Click to copy)
C1[C@H](O)C[C@@]2(O)[C@@](C)([C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])C[C@H]2O)[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
329.13
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
2.16
Molar Refractivity
89.03
Admin
Created at
-
Updated at
27th May 2021